Ballistic conductance of Ni nanowire with a magnetization reversal

The approach proposed by Choi and Ihm for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals. The method has been implemented with ultrasoft pseudopotentials and plane wave basis set in a DFT-LSDA ab-initio scheme. We present the quantum-mechanical conductance calculations for monatomic Ni nanowire with a single spin reversal. We find that a spin reversal blocks the conductance of $d$ electrons at the Fermi energy of the Ni nanowire. On the other hand, two $s$ electrons (one per each spin) are perfectly transmitted in the whole energy window giving $2G_0$ for the total conductance. The relevance of these results in connection with recent experimental data is discussed.Comment: 4 pages, 1 figure, to be published in Surface Scienc

Free-electron Model for Mesoscopic Force Fluctuations in Nanowires

When two metal electrodes are separated, a nanometer sized wire (nanowire) is formed just before the contact breaks. The electrical conduction measured during this retraction process shows signs of quantized conductance in units of G_0=2e^2/h. Recent experiments show that the force acting on the wire during separation fluctuates, which has been interpreted as being due to atomic rearrangements. In this report we use a simple free electron model, for two simple geometries, and show that the electronic contribution to the force fluctuations is comparable to the experimentally found values, about 2 nN.Comment: 4 pages, 3 figures, reference correcte

Quantum transport and momentum conserving dephasing

We study numerically the influence of momentum-conserving dephasing on the transport in a disordered chain of scatterers. Loss of phase memory is caused by coupling the transport channels to dephasing reservoirs. In contrast to previously used models, the dephasing reservoirs are linked to the transport channels between the scatterers, and momentum conserving dephasing can be investigated. Our setup provides a model for nanosystems exhibiting conductance quantization at higher temperatures in spite of the presence of phononic interaction. We are able to confirm numerically some theoretical predictions.Comment: 7 pages, 4 figure

Statistical analysis of Ni nanowires breaking processes: a numerical simulation study

A statistical analysis of the breaking behavior of Ni nanowires is presented. Using molecular dynamic simulations, we have determined the time evolution of both the nanowire atomic structure and its minimum cross section (Sm(t)). Accumulating thousands of independent breaking events, Sm histograms are built and used to study the influence of the temperature, the crystalline stretching direction and the initial nanowire size. The proportion of monomers, dimers and more complex structures at the latest stages of the breaking process are calculated, finding important differences among results obtained for different nanowire orientations and sizes. Three main cases have been observed. (A) [111] stretching direction and large nanowire sizes: the wire evolves from more complex structures to monomers and dimers prior its rupture; well ordered structures is presented during the breaking process. (B) Large nanowires stretched along the [100] and [110] directions: the system mainly breaks from complex structures (low probability of finding monomers and dimers), having disordered regions during their breakage; at room temperature, a huge histogram peak around Sm=5 appears, showing the presence of long staggered pentagonal Ni wires with ...-5-1-5-... structure. (C) Initial wire size is small: strong size effects independently on the temperature and stretching direction. Finally, the local structure around monomers and dimmers do not depend on the stretching direction. These configurations differ from those usually chosen in static studies of conductance.Comment: 18 pages, 13 figure

From favorable atomic configurations to supershell structures: a new interpretation of conductance histograms

Title: From favorable atomic configurations to supershell structures: a new interpretation of conductance histograms Authors: A. Hasmy (IVIC), E. Medina (IVIC), P.A. Serena (CSIC,IVIC) Comments: 7 pages, 3 figures, cond-mat.anwar.10825 Subj-class: Soft Condensed MatterComment: 7 pages, 3 figuresSubject: fput HMS.tex HMS-FIG1.ps HMS-FIG2.ps HMS-FIG3.p

Multi-shell gold nanowires under compression

Deformation properties of multi-wall gold nanowires under compressive loading are studied. Nanowires are simulated using a realistic many-body potential. Simulations start from cylindrical fcc(111) structures at T=0 K. After annealing cycles axial compression is applied on multi-shell nanowires for a number of radii and lengths at T=300 K. Several types of deformation are found, such as large buckling distortions and progressive crushing. Compressed nanowires are found to recover their initial lengths and radii even after severe structural deformations. However, in contrast to carbon nanotubes irreversible local atomic rearrangements occur even under small compressions.Comment: 1 gif figure, 5 ps figure

Insights into the room temperature magnetism of ZnO/Co3O4 mixtures

The origin of room temperature (RT) ferromagneticlike behavior in ZnO-based diluted magnetic semiconductors is still an unclear topic. The present work concentrates on the appearance of RT magnetic moments in just mixed ZnO/Co3O4 mixtures without thermal treatment. In this study, it is shown that the magnetism seems to be related to surface reduction of the Co3O4 nanoparticles, in which, an antiferromagnetic Co3O4 nanoparticle (core) is surrounded by a CoO-like shell. This singular superficial magnetism has also been found in other mixtures with semiconductors such as TiO2 and insulators such as Al2O3

Ballistic resistivity in aluminum nanocontacts

One of the major industrial challenges is to profit from some fascinating physical features present at the nanoscale. The production of dissipationless nanoswitches (or nanocontacts) is one of such attractive applications. Nevertheless, the lack of knowledge of the real efficiency of electronic ballistic/non dissipative transport limits future innovations. For multi-valent metallic nanosystems -where several transport channels per atom are involved- the only experimental technique available for statistical transport characterization is the conductance histogram. Unfortunately its interpretation is difficult because transport and mechanical properties are intrinsically interlaced. We perform a representative series of semiclassical molecular dynamics simulations of aluminum nanocontact breakages, coupled to full quantum conductance calculations, and put in evidence a linear relationship between the conductance and the contact minimum cross-section for the geometrically favored aluminum nanocontact configurations. Valid in a broad range of conductance values, such relation allows the definition of a transport parameter for nanomaterials, that represents the novel concept of ballistic resistivity

Differences in n-type doping efficiency between Al- and Ga-ZnO films

A careful and wide comparison between Al and Ga as substitutional dopants in the ZnO wurtzite structure is presented. Both cations behave as n-type dopants and their inclusion improves the optical and electrical properties of the ZnO matrix, making it more transparent in the visible range and rising up its electrical conductivity. However, the same dopant/Zn ratio leads to a very different doping efficiency when comparing Al and Ga, being the Ga cation a more effective dopant of the ZnO film. The measured differences between Al- and Ga-doped films are explained with the hypothesis that different quantities of these dopant cations are able to enter substitutionally in the ZnO matrix. Ga cations seem to behave as perfect substitutional dopants, while Al cation might occupy either substitutional or interstitial sites. Moreover, the subsequent charge balance after doping appear to be related with the formation of different intrinsic defects that depends on the dopant cation. The knowledge of the doped-ZnO films microstructure is a crucial step to optimize the deposition of transparent conducting electrodes for solar cells, displays, and other photoelectronic devices.Ministerio de Ciencia e Innovación TEC2007-60996, MAT2008-06858-C02-02, MAT2008- 06330, TEC2010-16700FUNCOAT CSD2008-00023- CONSOLIDER INGENIOSonderforschungsbereich SFB 76

Structure and magnetism of single-phase epitaxial γ′-Fe4N

Single phase epitaxial pure γ′-Fe4N films are grown on MgO (001) by molecular beam epitaxy of iron in the presence of nitrogen obtained from a radio frequency atomic source. The epitaxial, single phase nature of the films is revealed by x-ray diffraction and by the local magnetic environment investigated by Mössbauer spectroscopy. The macroscopic magnetic properties of the γ′-Fe4N films are studied in detail by means of transverse Kerr effect measurements. The hysteresis loops are consistent with the cubic atomic structure, displaying easy [100] magnetization directions. The films are single domain at remanence, and the reversal is dominated by 180° or 90° domain wall nucleation and propagation, depending on the applied field direction. When 90° domain walls are responsible for the magnetization reversal, this proceeds in two stages, and the measured coercive fields vary accordingly. Magnetic domain observations reveal the two distinct reversal —driven by 180° or 90° domain walls— modes displaying large domains, of the order of mm. From magnetometer techniques, the saturation magnetization, μ0Ms, is measured to be 1.8 T. A magneto-optical torque technique is used to obtain a value of the anisotropy constant of 2.9×104J/m3.The authors acknowledge partial financing from EC project HIDEMAR G5RD-CT-2002-00731 and PHANTOMS network. The authors are indebted to A. Gupta and K. V. Rao from the department of Materials Science and Engineering, KTH, Sweden for help with the low T SQUID measurements, and to L. Ballcels and M. A. García from Materials Science ICMM CSIC, Spain for high-T VSM measurements. This work was part of the research program of the Foundation for Fundamental Research on Matter-FOM, The Netherlands. J.M.G.M. acknowledges financing through the Ramón y Cajal program from the Spanish MCyT.Peer reviewe